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CAS 138227-67-5 4-(2′-METHYL-4′-NITROPHENOXY) PIPERIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 138227-67-5

4-(2′-METHYL-4′-NITROPHENOXY) PIPERIDINE HYDROCHLORIDE

  • Product code: SSC-048172
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 138227-67-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

138227-67-5 / 4-(2-methyl-4-nitrophenoxy)piperidine;hydrochloride

Standard CAS: 138227-67-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138227-67-5
Multi CAS
No
Molecular Formula
C12H17ClN2O3
Molecular Weight
272.730000
Exact Mass
272.092770
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])OC2CCNCC2.Cl
InChI
InChI=1S/C12H16N2O3.ClH/c1-9-8-10(14(15)16)2-3-12(9)17-11-4-6-13-7-5-11;/h2-3,8,11,13H,4-7H2,1H3;1H
InChIKey
AVUNZTIFACHLNF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
71.6
TPSA
64.4

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.46
Consensus LogP
2.36
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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